PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cis-Ni(II)Cl2.(H2O)2r
3595 cis-Ni(II)Cl2.(H2O)2 (Geo)
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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SHIFT=200 UHF LET GNORM=1.0 TRIPLET PM7
cis-Ni(II)Cl2.(H2O)2
<Ni-O> <Ni-Cl> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.00771800 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.15818700 +1 94.1448447 +1 0.0000000 +0 1 2 0
O 1.87552820 +1 141.2684319 +1 -107.9151862 +1 1 2 3
Cl 2.18173871 +1 94.0348127 +1 -105.8606781 +1 1 2 4
H 0.99809839 +1 101.6979866 +1 -127.6890775 +1 2 1 4
H 0.99803775 +1 101.7600347 +1 -106.1674897 +1 2 1 6
H 1.01053896 +1 102.4587410 +1 -124.6055187 +1 4 1 2
H 1.00935777 +1 102.6512457 +1 -105.7951983 +1 4 1 8